N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide

C15H16F3N5O — CID 122320842

IUPACN-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide
SMILESCN(C)c1cnnc(NCCNC(=O)c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C15H16F3N5O/c1-23(2)9-7-12(22-21-8-9)19-5-6-20-15(24)10-3-4-11(16)14(18)13(10)17/h3-4,7-8H,5-6H2,1-2H3,(H,19,22)(H,20,24)
InChIKeyMARRMFSSRYYEHD-UHFFFAOYSA-N
MW339.32 g/mol
LogP1.80
Rot. Bonds6

About N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide

N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide (PubChem CID 122320842) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide
PubChem CID122320842
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC NameN-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide
SMILESCN(C)c1cnnc(NCCNC(=O)c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C15H16F3N5O/c1-23(2)9-7-12(22-21-8-9)19-5-6-20-15(24)10-3-4-11(16)14(18)13(10)17/h3-4,7-8H,5-6H2,1-2H3,(H,19,22)(H,20,24)
InChIKeyMARRMFSSRYYEHD-UHFFFAOYSA-N
XLogP1.80
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 122320851
N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 122320883
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2,3,4-trifluorobenzamide
CID 122293406
N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-4-phenoxybenzamide
CID 122320804
N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,6-difluorobenzenesulfonamide
CID 122320921
N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2-(2-methoxyphenyl)acetamide
CID 122320823
N-[2-(diethylcarbamoylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108574424
N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 122320799
N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]oxane-4-carboxamide
CID 122320825
N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2-(2-methylphenoxy)acetamide
CID 122320774
N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-2,3,4-trifluorobenzamide
CID 108542898
N-(2-bromoethyl)-2,3,4-trifluorobenzamide
CID 79749872

Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide (CID 122320842) is N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide is CN(C)c1cnnc(NCCNC(=O)c2ccc(F)c(F)c2F)c1.
What is the InChIKey of N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide?
The InChIKey is MARRMFSSRYYEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O/c1-23(2)9-7-12(22-21-8-9)19-5-6-20-15(24)10-3-4-11(16)14(18)13(10)17/h3-4,7-8H,5-6H2,1-2H3,(H,19,22)(H,20,24).
What are the key properties of N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide?
N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide has a molecular weight of 339.32 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 122320842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).